LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -41.3061 0) to (35.7686 41.3061 7.0148) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.42001 6.35416 7.0148 Created 627 atoms create_atoms CPU = 0.00041604 secs 627 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.42001 6.35416 7.0148 Created 628 atoms create_atoms CPU = 0.000295877 secs 628 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 24 3 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 24 atoms, new total = 1231 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 24 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.62 | 12.62 | 12.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4069.0876 0 -4069.0876 8455.2953 119 0 -4115.6741 0 -4115.6741 -2665.4118 Loop time of 2.80023 on 1 procs for 119 steps with 1231 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4069.08764933 -4115.6704829 -4115.67410521 Force two-norm initial, final = 62.3455 0.217971 Force max component initial, final = 14.9071 0.0636755 Final line search alpha, max atom move = 0.871838 0.0555147 Iterations, force evaluations = 119 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7836 | 2.7836 | 2.7836 | 0.0 | 99.41 Neigh | 0.0034459 | 0.0034459 | 0.0034459 | 0.0 | 0.12 Comm | 0.0067854 | 0.0067854 | 0.0067854 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006425 | | | 0.23 Nlocal: 1231 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48213 ave 48213 max 48213 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96426 ave 96426 max 96426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96426 Ave neighs/atom = 78.3314 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.63 | 12.63 | 12.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119 0 -4115.6741 0 -4115.6741 -2665.4118 20728.214 122 0 -4115.7385 0 -4115.7385 -230.30444 20661.132 Loop time of 0.0648611 on 1 procs for 3 steps with 1231 atoms 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4115.67410521 -4115.73743467 -4115.73853252 Force two-norm initial, final = 52.9205 1.70103 Force max component initial, final = 45.4739 1.50657 Final line search alpha, max atom move = 0.000214732 0.000323509 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064174 | 0.064174 | 0.064174 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005493 | | | 0.85 Nlocal: 1231 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48108 ave 48108 max 48108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96216 ave 96216 max 96216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96216 Ave neighs/atom = 78.1608 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 24 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.92 | 11.92 | 11.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4115.7385 0 -4115.7385 -230.30444 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1231 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1231 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49635 ave 49635 max 49635 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99270 ave 99270 max 99270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99270 Ave neighs/atom = 80.6418 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.92 | 11.92 | 11.92 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4115.7385 -4115.7385 35.737756 82.612193 6.9981408 -230.30444 -230.30444 116.72673 -865.91833 58.278282 2.4813765 1071.8678 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1231 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1231 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4763 ave 4763 max 4763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49635 ave 49635 max 49635 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99270 ave 99270 max 99270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99270 Ave neighs/atom = 80.6418 Neighbor list builds = 0 Dangerous builds = 0 1231 -4115.73853251788 eV 2.48137646358862 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02